Details of the Drug

General Information of Drug (ID: DMBXTPU)

Drug Name

MRS1177

Synonyms

MRS1177; CHEMBL317382; GTPL468; SCHEMBL1663767; MRS-1177; BDBM50053925; HY-120090; CS-0069480; N-(9-chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)benzamide; N-(9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)-benzamide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

389.8

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C20H12ClN5O2
IUPAC Name: N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]benzamide
Canonical SMILES: C1=CC=C(C=C1)C(=O)NC2=NC3=C(C=C(C=C3)Cl)C4=NC(=NN42)C5=CC=CO5
InChI: InChI=1S/C20H12ClN5O2/c21-13-8-9-15-14(11-13)18-23-17(16-7-4-10-28-16)25-26(18)20(22-15)24-19(27)12-5-2-1-3-6-12/h1-11H,(H,22,24,27)
InChIKey: XIEBLXLGWFCYEP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10045876
TTD ID: D08TSA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 468).
2	Derivatives of the triazoloquinazoline adenosine antagonist (CGS15943) are selective for the human A3 receptor subtype. J Med Chem. 1996 Oct 11;39(21):4142-8.